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La8CePr2

Alexandria ALEX

Alex-ID: agm005992806 · Space group: Immm (#71)

Basic Information

Formula
La8CePr2
Alex-ID
agm005992806
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
394.72
ų
Cell a
5.8169
Å
Cell b
8.2735
Å
Cell c
9.6354
Å
α angle
115.42
°
β angle
107.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8CePr2
La
8.00 · 72.7%
Ce
1.00 · 9.1%
Pr
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0920
eV/atom
Corrected total energy
-53.9092
eV
Raw total energy
-53.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
20.7340
Total magnetisation
0.0394
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

La2Pr La5Pr Ce

Computed at

2023-09-26 23:11:51

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005992806).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005992806
data_agm005992806
_cell_length_a     5.81692
_cell_length_b     8.27349
_cell_length_c     9.63539
_cell_angle_alpha  115.42426
_cell_angle_beta   107.56884
_cell_angle_gamma  90.00001
_cell_volume       394.72278
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.63067 0.84196 0.26134 1.00000
  La2 La 0.36933 0.58062 0.73867 1.00000
  La3 La 0.15748 0.15748 0.31495 1.00000
  La4 La 1.00000 0.27996 1.00000 1.00000
  La5 La 0.84252 0.84252 0.68505 1.00000
  La6 La 0.63067 0.41938 0.26133 1.00000
  La7 La 0.36933 0.15804 0.73866 1.00000
  La8 La 0.00000 0.72004 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.20116 0.70115 0.40233 1.00000
  Pr2 Pr 0.79884 0.29885 0.59767 1.00000
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